[2-[(2S,3S)-3-[(E,3R,4S)-3,4-diacetyloxypent-1-enyl]oxiran-2-yl]-6-oxopyran-3-yl] acetate

C18H20O9 — CID 126551818

IUPAC[2-[(2S,3S)-3-[(E,3R,4S)-3,4-diacetyloxypent-1-enyl]oxiran-2-yl]-6-oxopyran-3-yl] acetate
SMILESCC(=O)Oc1ccc(=O)oc1[C@H]1O[C@H]1/C=C/[C@@H](OC(C)=O)[C@H](C)OC(C)=O
InChIInChI=1S/C18H20O9/c1-9(23-10(2)19)13(24-11(3)20)5-6-15-17(26-15)18-14(25-12(4)21)7-8-16(22)27-18/h5-9,13,15,17H,1-4H3/b6-5+/t9-,13+,15-,17-/m0/s1
InChIKeyXHPYXUGMNQBGKQ-CMGBGFIFSA-N
MW380.35 g/mol
LogP1.44
Rot. Bonds7

About [2-[(2S,3S)-3-[(E,3R,4S)-3,4-diacetyloxypent-1-enyl]oxiran-2-yl]-6-oxopyran-3-yl] acetate

[2-[(2S,3S)-3-[(E,3R,4S)-3,4-diacetyloxypent-1-enyl]oxiran-2-yl]-6-oxopyran-3-yl] acetate (PubChem CID 126551818) has the molecular formula C18H20O9 and a molecular weight of 380.35 g/mol. Its IUPAC name is [2-[(2S,3S)-3-[(E,3R,4S)-3,4-diacetyloxypent-1-enyl]oxiran-2-yl]-6-oxopyran-3-yl] acetate.

Molecular Properties

Compound Name[2-[(2S,3S)-3-[(E,3R,4S)-3,4-diacetyloxypent-1-enyl]oxiran-2-yl]-6-oxopyran-3-yl] acetate
PubChem CID126551818
Molecular FormulaC18H20O9
Molecular Weight380.35 g/mol
Exact Mass380.11
IUPAC Name[2-[(2S,3S)-3-[(E,3R,4S)-3,4-diacetyloxypent-1-enyl]oxiran-2-yl]-6-oxopyran-3-yl] acetate
SMILESCC(=O)Oc1ccc(=O)oc1[C@H]1O[C@H]1/C=C/[C@@H](OC(C)=O)[C@H](C)OC(C)=O
InChIInChI=1S/C18H20O9/c1-9(23-10(2)19)13(24-11(3)20)5-6-15-17(26-15)18-14(25-12(4)21)7-8-16(22)27-18/h5-9,13,15,17H,1-4H3/b6-5+/t9-,13+,15-,17-/m0/s1
InChIKeyXHPYXUGMNQBGKQ-CMGBGFIFSA-N
XLogP1.44
TPSA121.64 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.35
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(2S,3S)-3-[(E,3R,4S)-3,4-diacetyloxypent-1-enyl]oxiran-2-yl]-6-oxopyran-3-yl] acetate?
The IUPAC name of [2-[(2S,3S)-3-[(E,3R,4S)-3,4-diacetyloxypent-1-enyl]oxiran-2-yl]-6-oxopyran-3-yl] acetate (CID 126551818) is [2-[(2S,3S)-3-[(E,3R,4S)-3,4-diacetyloxypent-1-enyl]oxiran-2-yl]-6-oxopyran-3-yl] acetate.
What is the SMILES notation for [2-[(2S,3S)-3-[(E,3R,4S)-3,4-diacetyloxypent-1-enyl]oxiran-2-yl]-6-oxopyran-3-yl] acetate?
The canonical SMILES for [2-[(2S,3S)-3-[(E,3R,4S)-3,4-diacetyloxypent-1-enyl]oxiran-2-yl]-6-oxopyran-3-yl] acetate is CC(=O)Oc1ccc(=O)oc1[C@H]1O[C@H]1/C=C/[C@@H](OC(C)=O)[C@H](C)OC(C)=O.
What is the InChIKey of [2-[(2S,3S)-3-[(E,3R,4S)-3,4-diacetyloxypent-1-enyl]oxiran-2-yl]-6-oxopyran-3-yl] acetate?
The InChIKey is XHPYXUGMNQBGKQ-CMGBGFIFSA-N. The full InChI is InChI=1S/C18H20O9/c1-9(23-10(2)19)13(24-11(3)20)5-6-15-17(26-15)18-14(25-12(4)21)7-8-16(22)27-18/h5-9,13,15,17H,1-4H3/b6-5+/t9-,13+,15-,17-/m0/s1.
What are the key properties of [2-[(2S,3S)-3-[(E,3R,4S)-3,4-diacetyloxypent-1-enyl]oxiran-2-yl]-6-oxopyran-3-yl] acetate?
[2-[(2S,3S)-3-[(E,3R,4S)-3,4-diacetyloxypent-1-enyl]oxiran-2-yl]-6-oxopyran-3-yl] acetate has a molecular weight of 380.35 g/mol, XLogP of 1.44, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S,3S)-3-[(E,3R,4S)-3,4-diacetyloxypent-1-enyl]oxiran-2-yl]-6-oxopyran-3-yl] acetate is sourced from PubChem (CID 126551818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).